global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
EPQ      EPQ '(4S)-4-amino-6-fluoro-N,N-dimethyl-5' non-polymer        28  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_EPQ
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 EPQ           F1     F    F         0.000      0.000    0.000    0.000
 EPQ           CMK    C    CH2       0.000     -1.275    0.116    0.564
 EPQ           HMK1   H    H         0.000     -1.186    0.478    1.591
 EPQ           HMK2   H    H         0.000     -1.762   -0.861    0.565
 EPQ           CC     C    C         0.000     -2.095    1.088   -0.243
 EPQ           OQ     O    O         0.000     -1.615    1.623   -1.214
 EPQ           CQA    C    CH1       0.000     -3.516    1.391    0.158
 EPQ           HQA    H    H         0.000     -3.562    1.555    1.244
 EPQ           NQ     N    NH2       0.000     -3.975    2.600   -0.540
 EPQ           HNQ2   H    H         0.000     -4.271    3.414   -0.014
 EPQ           HNQ1   H    H         0.000     -3.999    2.628   -1.553
 EPQ           CQB    C    CH2       0.000     -4.415    0.212   -0.219
 EPQ           HQB1   H    H         0.000     -4.021   -0.703    0.227
 EPQ           HQB2   H    H         0.000     -4.439    0.105   -1.305
 EPQ           CG     C    CH2       0.000     -5.833    0.465    0.301
 EPQ           HG1    H    H         0.000     -6.225    1.381   -0.145
 EPQ           HG2    H    H         0.000     -5.808    0.573    1.387
 EPQ           CD     C    C         0.000     -6.718   -0.696   -0.070
 EPQ           OE1    O    O         0.000     -6.262   -1.634   -0.689
 EPQ           NE2    N    N         0.000     -8.018   -0.692    0.285
 EPQ           CH2    C    CH3       0.000     -8.570    0.441    1.032
 EPQ           HH23   H    H         0.000     -9.362    0.106    1.651
 EPQ           HH22   H    H         0.000     -7.812    0.873    1.633
 EPQ           HH21   H    H         0.000     -8.938    1.168    0.354
 EPQ           CH1    C    CH3       0.000     -8.880   -1.820   -0.076
 EPQ           HH13   H    H         0.000     -9.273   -2.262    0.804
 EPQ           HH12   H    H         0.000     -9.677   -1.479   -0.684
 EPQ           HH11   H    H         0.000     -8.316   -2.542   -0.609
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 EPQ      F1     n/a    CMK    START
 EPQ      CMK    F1     CC     .
 EPQ      HMK1   CMK    .      .
 EPQ      HMK2   CMK    .      .
 EPQ      CC     CMK    CQA    .
 EPQ      OQ     CC     .      .
 EPQ      CQA    CC     CQB    .
 EPQ      HQA    CQA    .      .
 EPQ      NQ     CQA    HNQ1   .
 EPQ      HNQ2   NQ     .      .
 EPQ      HNQ1   NQ     .      .
 EPQ      CQB    CQA    CG     .
 EPQ      HQB1   CQB    .      .
 EPQ      HQB2   CQB    .      .
 EPQ      CG     CQB    CD     .
 EPQ      HG1    CG     .      .
 EPQ      HG2    CG     .      .
 EPQ      CD     CG     NE2    .
 EPQ      OE1    CD     .      .
 EPQ      NE2    CD     CH1    .
 EPQ      CH2    NE2    HH21   .
 EPQ      HH23   CH2    .      .
 EPQ      HH22   CH2    .      .
 EPQ      HH21   CH2    .      .
 EPQ      CH1    NE2    HH11   .
 EPQ      HH13   CH1    .      .
 EPQ      HH12   CH1    .      .
 EPQ      HH11   CH1    .      END
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
 EPQ      NQ     CQA       single      1.450    0.020
 EPQ      HNQ1   NQ        single      1.010    0.020
 EPQ      HNQ2   NQ        single      1.010    0.020
 EPQ      CQB    CQA       single      1.524    0.020
 EPQ      CQA    CC        single      1.500    0.020
 EPQ      HQA    CQA       single      1.099    0.020
 EPQ      CG     CQB       single      1.524    0.020
 EPQ      HQB1   CQB       single      1.092    0.020
 EPQ      HQB2   CQB       single      1.092    0.020
 EPQ      CC     CMK       single      1.510    0.020
 EPQ      OQ     CC        double      1.220    0.020
 EPQ      CMK    F1        single      1.370    0.020
 EPQ      HMK1   CMK       single      1.092    0.020
 EPQ      HMK2   CMK       single      1.092    0.020
 EPQ      OE1    CD        double      1.220    0.020
 EPQ      CD     CG        single      1.510    0.020
 EPQ      NE2    CD        single      1.330    0.020
 EPQ      HG1    CG        single      1.092    0.020
 EPQ      HG2    CG        single      1.092    0.020
 EPQ      CH1    NE2       single      1.455    0.020
 EPQ      CH2    NE2       single      1.455    0.020
 EPQ      HH11   CH1       single      1.059    0.020
 EPQ      HH12   CH1       single      1.059    0.020
 EPQ      HH13   CH1       single      1.059    0.020
 EPQ      HH21   CH2       single      1.059    0.020
 EPQ      HH22   CH2       single      1.059    0.020
 EPQ      HH23   CH2       single      1.059    0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 EPQ      F1     CMK    HMK1    109.500    3.000
 EPQ      F1     CMK    HMK2    109.500    3.000
 EPQ      F1     CMK    CC      109.500    3.000
 EPQ      HMK1   CMK    HMK2    107.900    3.000
 EPQ      HMK1   CMK    CC      109.470    3.000
 EPQ      HMK2   CMK    CC      109.470    3.000
 EPQ      CMK    CC     OQ      120.500    3.000
 EPQ      CMK    CC     CQA     120.000    3.000
 EPQ      OQ     CC     CQA     120.500    3.000
 EPQ      CC     CQA    HQA     108.810    3.000
 EPQ      CC     CQA    NQ      109.470    3.000
 EPQ      CC     CQA    CQB     109.470    3.000
 EPQ      HQA    CQA    NQ      109.470    3.000
 EPQ      HQA    CQA    CQB     108.340    3.000
 EPQ      NQ     CQA    CQB     109.470    3.000
 EPQ      CQA    NQ     HNQ2    120.000    3.000
 EPQ      CQA    NQ     HNQ1    120.000    3.000
 EPQ      HNQ2   NQ     HNQ1    120.000    3.000
 EPQ      CQA    CQB    HQB1    109.470    3.000
 EPQ      CQA    CQB    HQB2    109.470    3.000
 EPQ      CQA    CQB    CG      111.000    3.000
 EPQ      HQB1   CQB    HQB2    107.900    3.000
 EPQ      HQB1   CQB    CG      109.470    3.000
 EPQ      HQB2   CQB    CG      109.470    3.000
 EPQ      CQB    CG     HG1     109.470    3.000
 EPQ      CQB    CG     HG2     109.470    3.000
 EPQ      CQB    CG     CD      109.470    3.000
 EPQ      HG1    CG     HG2     107.900    3.000
 EPQ      HG1    CG     CD      109.470    3.000
 EPQ      HG2    CG     CD      109.470    3.000
 EPQ      CG     CD     OE1     120.500    3.000
 EPQ      CG     CD     NE2     116.500    3.000
 EPQ      OE1    CD     NE2     123.000    3.000
 EPQ      CD     NE2    CH2     127.000    3.000
 EPQ      CD     NE2    CH1     127.000    3.000
 EPQ      CH2    NE2    CH1     120.000    3.000
 EPQ      NE2    CH2    HH23    109.470    3.000
 EPQ      NE2    CH2    HH22    109.470    3.000
 EPQ      NE2    CH2    HH21    109.470    3.000
 EPQ      HH23   CH2    HH22    109.470    3.000
 EPQ      HH23   CH2    HH21    109.470    3.000
 EPQ      HH22   CH2    HH21    109.470    3.000
 EPQ      NE2    CH1    HH13    109.470    3.000
 EPQ      NE2    CH1    HH12    109.470    3.000
 EPQ      NE2    CH1    HH11    109.470    3.000
 EPQ      HH13   CH1    HH12    109.470    3.000
 EPQ      HH13   CH1    HH11    109.470    3.000
 EPQ      HH12   CH1    HH11    109.470    3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 EPQ      var_1    F1     CMK    CC     CQA     -179.996   20.000   3
 EPQ      var_2    CMK    CC     CQA    CQB      -74.986   20.000   3
 EPQ      var_3    CC     CQA    NQ     HNQ1      59.989   20.000   1
 EPQ      var_4    CC     CQA    CQB    CG       174.972   20.000   3
 EPQ      var_5    CQA    CQB    CG     CD      -179.987   20.000   3
 EPQ      var_6    CQB    CG     CD     NE2     -179.948   20.000   3
 EPQ      CONST_1  CG     CD     NE2    CH1      180.000    0.000   0
 EPQ      var_7    CD     NE2    CH2    HH21      90.036   20.000   1
 EPQ      var_8    CD     NE2    CH1    HH11      -0.007   20.000   1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 EPQ      chir_01  CQA    NQ     CQB    CC        negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 EPQ      plan-1    NQ        0.020
 EPQ      plan-1    CQA       0.020
 EPQ      plan-1    HNQ1      0.020
 EPQ      plan-1    HNQ2      0.020
 EPQ      plan-2    CC        0.020
 EPQ      plan-2    CQA       0.020
 EPQ      plan-2    CMK       0.020
 EPQ      plan-2    OQ        0.020
 EPQ      plan-3    CD        0.020
 EPQ      plan-3    OE1       0.020
 EPQ      plan-3    CG        0.020
 EPQ      plan-3    NE2       0.020
 EPQ      plan-4    NE2       0.020
 EPQ      plan-4    CD        0.020
 EPQ      plan-4    CH1       0.020
 EPQ      plan-4    CH2       0.020
# ------------------------------------------------------
